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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3Ga2(SnO4)3 by Materials Project

Ca3Sn3Ga2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.61 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent SnO4 tetrahedra. All Ga–O bond lengths are 2.03 Å. Sn4+ is bonded to four equivalent O2- atoms to form SnO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Sn–O bond lengths are 1.98 Å. O2- is bonded to two equivalent Ca2+, one Ga3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCa2GaSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga3(SnO6)2 by Materials Project

Ca3Ga3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.43 Å) and four longer (2.58 Å) Ca–O bond lengths. Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.87 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. O is bonded to two equivalent Ca, one Ga, and one Sn atom to form a mixture of distorted corner and edge-sharing OCa2GaSn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga2(SnO4)3 by Materials Project

Ca3Sn3Ga2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.63 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ga–O bond lengths are 1.88 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and corners with four equivalent GaO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ga3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗